N-[(14R,16S,17R)-4-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide

C23H33FN2O6S — CID 165112053

IUPACN-[(14R,16S,17R)-4-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3cc(F)cc(c3)OCCCOC(=O)N12
InChIInChI=1S/C23H33FN2O6S/c1-15-10-21(25-33(2,28)29)22-14-32-19-6-4-16(5-7-19)17-11-18(24)13-20(12-17)30-8-3-9-31-23(27)26(15)22/h11-13,15-16,19,21-22,25H,3-10,14H2,1-2H3/t15-,16?,19?,21+,22+/m1/s1
InChIKeyHRROUGHDTBPWPB-LTTJIRAPSA-N
MW484.59 g/mol
LogP3.17
Rot. Bonds2

About N-[(14R,16S,17R)-4-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide

N-[(14R,16S,17R)-4-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide (PubChem CID 165112053) has the molecular formula C23H33FN2O6S and a molecular weight of 484.59 g/mol. Its IUPAC name is N-[(14R,16S,17R)-4-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(14R,16S,17R)-4-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide
PubChem CID165112053
Molecular FormulaC23H33FN2O6S
Molecular Weight484.59 g/mol
Exact Mass484.20
IUPAC NameN-[(14R,16S,17R)-4-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3cc(F)cc(c3)OCCCOC(=O)N12
InChIInChI=1S/C23H33FN2O6S/c1-15-10-21(25-33(2,28)29)22-14-32-19-6-4-16(5-7-19)17-11-18(24)13-20(12-17)30-8-3-9-31-23(27)26(15)22/h11-13,15-16,19,21-22,25H,3-10,14H2,1-2H3/t15-,16?,19?,21+,22+/m1/s1
InChIKeyHRROUGHDTBPWPB-LTTJIRAPSA-N
XLogP3.17
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(14R,16S,17R)-4-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(14R,16S,17R)-4-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide?
The IUPAC name of N-[(14R,16S,17R)-4-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide (CID 165112053) is N-[(14R,16S,17R)-4-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide.
What is the SMILES notation for N-[(14R,16S,17R)-4-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide?
The canonical SMILES for N-[(14R,16S,17R)-4-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide is C[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3cc(F)cc(c3)OCCCOC(=O)N12.
What is the InChIKey of N-[(14R,16S,17R)-4-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide?
The InChIKey is HRROUGHDTBPWPB-LTTJIRAPSA-N. The full InChI is InChI=1S/C23H33FN2O6S/c1-15-10-21(25-33(2,28)29)22-14-32-19-6-4-16(5-7-19)17-11-18(24)13-20(12-17)30-8-3-9-31-23(27)26(15)22/h11-13,15-16,19,21-22,25H,3-10,14H2,1-2H3/t15-,16?,19?,21+,22+/m1/s1.
What are the key properties of N-[(14R,16S,17R)-4-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide?
N-[(14R,16S,17R)-4-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide has a molecular weight of 484.59 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(14R,16S,17R)-4-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide is sourced from PubChem (CID 165112053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).